N-[4-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 767574
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cn(nc1)CC)CN(C(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C18H24N4O3/c1-4-17(23)20-15-6-8-16(9-7-15)25-13-18(24)21(3)11-14-10-19-22(5-2)12-14/h6-10,12H,4-5,11,13H2,1-3H3,(H,20,23)
• InChIKey: XQTMDIRNFDCXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(1-ethylpyrazol-4-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.7605915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3812795
• LogD (pH = 7.4): 1.3813537
• Log P: 1.3813547
• 摩尔折射率: 107.9759 cm^3
• 极化性: 36.318672 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8